Summary

IMPPAT Phytochemical identifier: IMPHY003582

Phytochemical name: 3'-Hydroxy-5,6,7,8,4'-pentamethoxyflavone

Synonymous chemical names:
3'-dimethyl-nobiletin

External chemical identifiers:
CID:183466, ChEMBL:CHEMBL225704, ChEBI:175928, ZINC:ZINC000006018558, SureChEMBL:SCHEMBL1764091, MolPort-044-727-031

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Chemical structure information

SMILES:
COc1ccc(cc1O)c1cc(=O)c2c(o1)c(OC)c(c(c2OC)OC)OC

InChI:
InChI=1S/C20H20O8/c1-23-13-7-6-10(8-11(13)21)14-9-12(22)15-16(24-2)18(25-3)20(27-5)19(26-4)17(15)28-14/h6-9,21H,1-5H3

InChIKey:
XFYYZBJXMSDKCV-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O)))ccc=O)cco6)cOC))ccc6OC)))OC)))OC

Functional groups:
c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.123

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Chemical structure download